Structure Database (LMSD)
Common Name
heptan-2-one
Systematic Name
heptan-2-one
Synonyms
3D model of heptan-2-one
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
CATSNJVOTSVZJV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
SMILES (Click to copy)
CC(=O)CCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
8
Rings
0
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
135.81
Topological Polar Surface Area
17.07
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
1
logP
2.16
Molar Refractivity
34.82
Admin
Created at
-
Updated at
-